CDPL.Chem.ReactionMatchConstraint Class Reference

Provides numerical identifiers for built-in Chem.Reaction matching constraints. More...

Inheritance diagram for CDPL.Chem.ReactionMatchConstraint:

Static Public Attributes
int	CONSTRAINT_LIST = 0
	Specifies a constraint which requires the target reaction to fulfill additional contraints specified by a Chem.MatchConstraintList object.
int	ATOM_MAPPING = 1
	Specifies a constraint which requires the target reaction to match the reactant to product atom mapping of the query reaction.
int	COMPONENT_GROUPING = 2
	Specifies a constraint which requires the target reaction to match any component level groupings defined by the query reaction. More...

Detailed Description

Provides numerical identifiers for built-in Chem.Reaction matching constraints.

Member Data Documentation

COMPONENT_GROUPING

int CDPL.Chem.ReactionMatchConstraint.COMPONENT_GROUPING = 2

static

Specifies a constraint which requires the target reaction to match any component level groupings defined by the query reaction.

Component level groupings specify whether the components of a query reaction have to be matched by a single target reaction component (intramolecular reaction) or by different components of the target (intermolecular reaction). Daylight SMARTS patterns [SMARTS] allow to specify component groupings by parentheses that enclose those components of the query which have to be part of the same target reaction component.